| SpectraBase Compound ID | 9JQjfXQmg2y |
|---|---|
| InChI | InChI=1S/C49H76N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-48(55)58-44(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h5,7,11-14,16-17,19-20,22,24-25,27-28,33-34,38,44-45,52H,3-4,6,8-10,15,18,21,23,26,29-32,35-37,39-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b7-5-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,33-28-,38-34- |
| InChIKey | YASRZGYPPLWMGM-URTUSICRNA-N |
| Mol Weight | 805.2 g/mol |
| Molecular Formula | C49H76N2O7 |
| Exact Mass | 804.565253 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5swZofkcgOo |
|---|---|
| Name | NAGlySer 22:6/22:3 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 804.565252788 u |
| Formula | C49H76N2O7 |
| InChI | InChI=1S/C49H76N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-48(55)58-44(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h5,7,11-14,16-17,19-20,22,24-25,27-28,33-34,38,44-45,52H,3-4,6,8-10,15,18,21,23,26,29-32,35-37,39-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b7-5-,13-11-,14-12-,17-16-,20-19-,24-22-,27-25-,33-28-,38-34- |
| InChIKey | YASRZGYPPLWMGM-URTUSICRNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCC\C=C/C\C=C/C\C=C/C(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |